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Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents
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inferred← citeshttps://doi.org/10.1016/j.artmed.2008.07.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.01.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.02.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.cmpb.2014.08.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2013.01.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2007.02.015openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.11.034openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ijpharm.2012.07.041openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jbi.2019.103159openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2006.01.007openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.03.003openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.12.002openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.08.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.08.001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.05.006openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jpba.2008.03.023openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.reprotox.2017.04.005openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.talanta.2015.01.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.theochem.2005.06.032openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.tiv.2008.09.017openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci400378jopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci7002076openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci800387zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci900135uopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/mp300023xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/tx049652hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/9781837070206-00430openalex-snapshot
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Molecular docking and pharmacophore analysis of trisindoline 1 against human topoisomerase II and human derived growth factor
inferred← citeshttps://doi.org/10.1080/10406638.2021.2006245openalex-snapshot
(E)-4-((4-Bromobenzylidene) Amino)-N-(Pyrimidin-2-yl) Benzenesulfonamide from 4-Bromobenzaldehyde and Sulfadiazine, Synthesis, Spectral (FTIR, UV–Vis), Computational (DFT, HOMO–LUMO, MEP, NBO, NPA, ELF, LOL, RDG) and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1080/10629360902724127openalex-snapshot
A modified uncorrelated linear discriminant analysis model coupled with recursive feature elimination for the prediction of bioactivity
inferred← citeshttps://doi.org/10.1080/1062936x.2014.942357openalex-snapshot
A novel approach to generate robust classification models to predict developmental toxicity from imbalanced datasets
inferred← citeshttps://doi.org/10.1080/1062936x.2014.995701openalex-snapshot
Three- and four-class classification models for P-glycoprotein inhibitors using counter-propagation neural networks
inferred← citeshttps://doi.org/10.1093/bib/bbp023openalex-snapshot
Recent advances in computer-aided drug design
inferred← citeshttps://doi.org/10.1093/nar/gkab953openalex-snapshot
Therapeutic target database update 2022: facilitating drug discovery with enriched comparative data of targeted agents
inferred← citeshttps://doi.org/10.1093/nar/gkr284openalex-snapshot
Update of PROFEAT: a web server for computing structural and physicochemical features of proteins and peptides from amino acid sequence
inferred← citeshttps://doi.org/10.1101/2020.05.04.077701openalex-snapshot
JavaDL: a Java-based Deep Learning Tool to Predict Drug Responses
inferred← citeshttps://doi.org/10.1104/pp.109.141317openalex-snapshot
Computational Identification of Potential Molecular Interactions in Arabidopsis
inferred← citeshttps://doi.org/10.1109/cecit53797.2021.00009openalex-snapshot
2-D Molecular Descriptor Screening and Quantitative Structure-Activity Relationship Modeling for Estrogen Receptors Alpha Bioactivity
inferred← citeshttps://doi.org/10.1109/cibcb.2010.5510690openalex-snapshot
Predicting chemical activities from structures by attributed molecular graph classification
inferred← citeshttps://doi.org/10.1109/imsccs.2007.22openalex-snapshot
A genetic weighted k-means algorithm for clustering gene expression data
inferred← citeshttps://doi.org/10.1109/imsccs.2007.89openalex-snapshot
Asymmetric Bagging and Feature Selection for ActivitiesPrediction of Drug Molecules
inferred← citeshttps://doi.org/10.1109/jbhi.2024.3384696openalex-snapshot
Redefining the Game: MVAE-DFDPnet's Low-Dimensional Embeddings for Superior Drug-Protein Interaction Predictions
inferred← citeshttps://doi.org/10.1109/tcbb.2011.31openalex-snapshot
Using Kernel Alignment to Select Features of Molecular Descriptors in a QSAR Study
inferred← citeshttps://doi.org/10.1109/tcc.2018.2799219openalex-snapshot
Privacy-Preserving Outsourced Support Vector Machine Design for Secure Drug Discovery
inferred← citeshttps://doi.org/10.1124/mol.106.027623openalex-snapshot
In Silico Prediction of Pregnane X Receptor Activators by Machine Learning Approache
inferred← citeshttps://doi.org/10.1142/s0192415x05002825openalex-snapshot
A Computer Method for Validating Traditional Chinese Medicine Herbal Prescriptions
inferred← citeshttps://doi.org/10.1146/annurev-pharmtox-010919-023746openalex-snapshot
Artificial Intelligence in Drug Treatment
inferred← citeshttps://doi.org/10.1186/1471-2105-8-300openalex-snapshot
Efficacy of different protein descriptors in predicting protein functional families
inferred← citeshttps://doi.org/10.1186/1471-2105-9-s6-s7openalex-snapshot
Asymmetric bagging and feature selection for activities prediction of drug molecules
inferred← citeshttps://doi.org/10.1186/1471-2105-9-s6-s8openalex-snapshot
Dimension reduction with redundant gene elimination for tumor classification
inferred← citeshttps://doi.org/10.1186/1471-2164-9-s2-s24openalex-snapshot
Selecting subsets of newly extracted features from PCA and PLS in microarray data analysis
inferred← citeshttps://doi.org/10.1186/1472-6807-10-18openalex-snapshot
Novel topological descriptors for analyzing biological networks
inferred← citeshttps://doi.org/10.1186/1752-153x-6-139openalex-snapshot
Development and experimental test of support vector machines virtual screening method for searching Src inhibitors from large compound libraries
inferred← citeshttps://doi.org/10.1186/s13321-023-00736-6openalex-snapshot
Force field-inspired transformer network assisted crystal density prediction for energetic materials
inferred← citeshttps://doi.org/10.1360/n012015-00040openalex-snapshot
The research of semi-supervised manifold learning algorithm based on markov property
inferred← citeshttps://doi.org/10.1371/journal.pcbi.1000397openalex-snapshot
Integrating Statistical Predictions and Experimental Verifications for Enhancing Protein-Chemical Interaction Predictions in Virtual Screening
inferred← citeshttps://doi.org/10.1371/journal.pone.0025815openalex-snapshot
Predicting P-Glycoprotein-Mediated Drug Transport Based On Support Vector Machine and Three-Dimensional Crystal Structure of P-glycoprotein
inferred← citeshttps://doi.org/10.1371/journal.pone.0039076openalex-snapshot
A Two-Step Target Binding and Selectivity Support Vector Machines Approach for Virtual Screening of Dopamine Receptor Subtype-Selective Ligands
inferred← citeshttps://doi.org/10.1504/ijcbdd.2008.018706openalex-snapshot
Improving prediction accuracy of drug activities by utilising unlabelled instances with feature selection
inferred← citeshttps://doi.org/10.1504/ijcbdd.2008.022206openalex-snapshot
Feature selection for the imbalanced QSAR problems by using EasyEnsemble
inferred← citeshttps://doi.org/10.1504/ijcbdd.2011.041415openalex-snapshot
LigSeeSVM: Ligand-based virtual Screening using Support Vector Machines and data fusion
inferred← citeshttps://doi.org/10.1517/17425255.1.4.613openalex-snapshot
Computational models to predict aqueous drug solubility, permeability and intestinal absorption
inferred← citeshttps://doi.org/10.1517/17425255.2010.489550openalex-snapshot
Machine learning algorithms for the prediction of hERG and CYP450 binding in drug development
inferred← citeshttps://doi.org/10.1517/17425255.4.9.1167openalex-snapshot
In silicoprediction of substrate properties for ABC-multidrug transporters
inferred← citeshttps://doi.org/10.1533/9781908818416.111openalex-snapshot
Vaccine safety and quality assessments
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3242419/v1openalex-snapshot
Drug-Protein Interaction Prediction via Multi-View Variational Autoencoder and Cascade Deep Forests
inferred← citeshttps://doi.org/10.2174/0118715257423396260126091907openalex-snapshot
The Chemistry of Gliflozins: Recent Advancements in SGLT-2 Inhibitors
inferred← citeshttps://doi.org/10.2174/1568026611313100005openalex-snapshot
Open Source Software and Web Services for Designing Therapeutic Molecules
inferred← citeshttps://doi.org/10.2174/1573409911309020010openalex-snapshot
Structural Similarity and Descriptor Spaces for Clustering and Development of QSAR Models§
inferred← citeshttps://doi.org/10.2174/1573409915666190716143601openalex-snapshot
A Drug Decision Support System for Developing a Successful Drug Candidate Using Machine Learning Techniques
inferred← citeshttps://doi.org/10.2477/jccj.h1921openalex-snapshot
Prediction of Carcinogenicity of Noncongeneric Chemical Substances by a Support Vector Machine
inferred← citeshttps://doi.org/10.2788/94537openalex-snapshot
Review of QSAR Models and Software Tools for predicting Biokinetic Properties
inferred← citeshttps://doi.org/10.3389/fchem.2018.00030openalex-snapshot
In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts
inferred← citeshttps://doi.org/10.3389/frai.2023.1069353openalex-snapshot
Development and evaluation of a java-based deep neural network method for drug response predictions
inferred← citeshttps://doi.org/10.3390/ijms22147714openalex-snapshot
Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors
inferred← citeshttps://doi.org/10.3390/ijms9101961openalex-snapshot
Prediction of Human Intestinal Absorption by GA Feature Selection and Support Vector Machine Regression
inferred← citeshttps://doi.org/10.3390/lubricants10030043openalex-snapshot
In Silico Approaches for Some Sulfa Drugs as Eco-Friendly Corrosion Inhibitors of Iron in Aqueous Medium
inferred← citeshttps://doi.org/10.3390/molecules26092474openalex-snapshot
Prediction of Chromatography Conditions for Purification in Organic Synthesis Using Deep Learning
inferred← citeshttps://doi.org/10.3390/molecules26154475openalex-snapshot
Prediction of Molecular Properties Using Molecular Topographic Map
inferred← citeshttps://doi.org/10.3390/molecules27154861openalex-snapshot
Biofilm-i: A Platform for Predicting Biofilm Inhibitors Using Quantitative Structure—Relationship (QSAR) Based Regression Models to Curb Antibiotic Resistance
inferred← citeshttps://doi.org/10.3390/toxics13121087openalex-snapshot
Machine Learning for Predicting Human Drug-Induced Cardiotoxicity: A Scoping Review
inferred← citeshttps://doi.org/10.3844/jcssp.2009.764.772openalex-snapshot
Unbalance Quantitative Structure Activity Relationship Problem Reduction in Drug Design
inferred← citeshttps://doi.org/10.4018/978-1-61520-911-8.ch002openalex-snapshot
Optimal Assignment Kernels for ADME in Silico Prediction
inferred← citeshttps://doi.org/10.4137/bbi.s315openalex-snapshot
Prediction of Functional Class of Proteins and Peptides Irrespective of Sequence Homology by Support Vector Machines
inferred← citeshttps://doi.org/10.4155/fmc.16.11openalex-snapshot
Optimizing the Macrocyclic Diterpenic Core Toward the Reversal of Multidrug Resistance in Cancer
inferred← citeshttps://doi.org/10.5012/bkcs.2012.33.4.1123openalex-snapshot
Prediction Models of P-Glycoprotein Substrates Using Simple 2D and 3D Descriptors by a Recursive Partitioning Approach
inferred← citeshttps://doi.org/10.5012/jkcs.2009.53.6.653openalex-snapshot
Development of Classification Model for hERG Ion Channel Inhibitors Using SVM Method
inferred← citeshttps://doi.org/10.53982/aijnas.2021.0101.05-jopenalex-snapshot
Comparative Study of Genetic and Antibacterial Profiles of Nigerian Indigenous and Exotic Varieties of Garlic (Allium sativum)
inferred← citeshttps://doi.org/10.5740/jaoacint.sge_goodarziopenalex-snapshot
Feature Selection Methods in QSAR Studies
inferred← citeshttps://doi.org/10.5937/zasmat1603359jopenalex-snapshot
Molecular descriptors as proxies for the modeling of the materials and their environmental impact
inferred← citeshttps://doi.org/10.6062/jcis.2011.02.03.0045openalex-snapshot
Classification of oral bioavailability of drugs by machine learning approaches: a comparative study.
inferred← citeshttps://doi.org/10.6084/m9.figshare.26605114openalex-snapshot
Additional file 1 of Force field-inspired transformer network assisted crystal density prediction for energetic materials
inferred← citeshttps://doi.org/10.70675/e38a2934z4531z49cfz8b49zf1ab235f0c48openalex-snapshot
Mining complex data and biclustering using formal concept analysis
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